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{
"id": "jvasp-119666",
"created_at": "2022-09-04T14:38:50.354520Z",
"updated_at": "2022-09-04T14:38:50.354529Z",
"structure_string": "Al2 Cu2 Sn2 S8\n1.0\n6.331062 0.008301 -3.560649\n-2.093230 5.893746 -3.693614\n0.007673 -0.008301 7.263643\nAl Cu Sn S\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000001 Al\n0.384153 0.634153 0.750000 Cu\n0.615847 0.365847 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.500000 Sn\n0.239251 0.737158 0.997905 S\n0.239251 0.241347 0.502095 S\n0.227913 0.749973 0.477941 S\n0.772032 0.749973 0.022060 S\n0.760748 0.262843 0.002095 S\n0.760748 0.758654 0.497906 S\n0.772087 0.250028 0.522059 S\n0.227968 0.250028 0.977940 S\n",
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{
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"updated_at": "2022-09-04T14:38:44.599951Z",
"structure_string": "Ag6 P2 O8\n1.0\n6.058741 0.031693 0.042395\n0.042321 6.058676 0.042395\n0.031749 0.031693 6.058807\nAg P O\n6 2 8\ndirect\n0.191117 0.003113 0.496481 Ag\n0.003113 0.496480 0.191118 Ag\n0.496480 0.191117 0.003114 Ag\n0.503113 0.691117 -0.003519 Ag\n0.691117 -0.003521 0.503114 Ag\n-0.003520 0.503113 0.691118 Ag\n0.500985 0.500985 0.500986 P\n0.000985 0.000985 0.000985 P\n0.150960 0.150960 0.150960 O\n0.155000 0.871786 0.839561 O\n0.839559 0.154999 0.871787 O\n0.871786 0.839559 0.155001 O\n0.371786 0.655000 0.339560 O\n0.654999 0.339559 0.371787 O\n0.650960 0.650960 0.650961 O\n0.339559 0.371786 0.655001 O\n",
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{
"id": "jvasp-119668",
"created_at": "2022-09-04T14:38:36.697099Z",
"updated_at": "2022-09-04T14:38:36.697125Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n3.852830 -0.000000 0.000000\n0.000000 12.634766 0.000000\n-0.000000 -0.000000 13.386155\nTb Mg S\n8 4 16\ndirect\n0.250000 0.118360 0.075967 Tb\n0.750000 0.881640 0.924033 Tb\n0.750000 0.381640 0.575967 Tb\n0.250000 0.618360 0.424033 Tb\n0.250000 0.137331 0.705981 Tb\n0.750000 0.862670 0.294019 Tb\n0.750000 0.362669 0.205981 Tb\n0.250000 0.637331 0.794019 Tb\n0.750000 0.611433 0.047214 Mg\n0.250000 0.388567 0.952785 Mg\n0.250000 0.888568 0.547214 Mg\n0.750000 0.111433 0.452785 Mg\n0.250000 0.737222 0.984950 S\n0.750000 0.262778 0.015050 S\n0.250000 0.725601 0.249344 S\n0.750000 0.274400 0.750655 S\n0.750000 0.774400 0.749344 S\n0.250000 0.225601 0.250656 S\n0.250000 0.527412 0.616465 S\n0.250000 0.992467 0.384267 S\n0.750000 0.972589 0.116466 S\n0.250000 0.027412 0.883534 S\n0.750000 0.507533 0.884266 S\n0.250000 0.492467 0.115733 S\n0.250000 0.237222 0.515050 S\n0.750000 0.007533 0.615733 S\n0.750000 0.472588 0.383534 S\n0.750000 0.762779 0.484950 S\n",
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"elements": [
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"density_atomic": 0.04296898865304193,
"volume": 651.6327443982738,
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"formula_full": "Tb8 Mg4 S16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-119669",
"created_at": "2022-09-04T14:38:52.414032Z",
"updated_at": "2022-09-04T14:38:52.414056Z",
"structure_string": "Pr4 Mg2 Se8\n1.0\n7.352996 -0.000000 4.245254\n2.450999 6.932471 4.245254\n-0.000000 -0.000000 8.490508\nPr Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Pr\n0.125000 0.125000 0.625000 Pr\n0.625000 0.125000 0.124999 Pr\n0.125000 0.125000 0.125000 Pr\n0.500000 0.500000 0.499999 Mg\n0.750001 0.750000 0.749999 Mg\n0.876574 0.876573 0.876572 Se\n0.370282 0.876573 0.876572 Se\n0.876574 0.370282 0.876572 Se\n0.876574 0.876573 0.370281 Se\n0.373427 0.373427 0.879718 Se\n0.373427 0.879718 0.373426 Se\n0.879719 0.373427 0.373426 Se\n0.373427 0.373427 0.373427 Se\n",
"nsites": 14,
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"elements": [
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"density": 4.77260718530207,
"density_atomic": 0.03234759290971819,
"volume": 432.79881872737366,
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-11967",
"created_at": "2022-09-04T14:35:58.571726Z",
"updated_at": "2022-09-04T14:35:58.571756Z",
"structure_string": "Mg17 Al12\n1.0\n8.613800 0.000000 -3.045438\n-4.306900 7.459769 -3.045438\n-0.000000 -0.000000 9.136314\nMg Al\n17 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.684388 0.684388 0.287061 Mg\n0.397326 0.712939 0.397326 Mg\n0.000000 0.602674 0.315612 Mg\n0.602674 0.000000 0.315612 Mg\n0.315612 0.000000 0.602673 Mg\n0.684388 0.287061 0.684387 Mg\n0.287061 0.684388 0.684387 Mg\n0.712939 0.397326 0.397326 Mg\n0.315612 0.602674 -0.000000 Mg\n0.602674 0.315612 -0.000000 Mg\n0.397326 0.397326 0.712938 Mg\n0.000000 0.000000 0.342529 Mg\n0.000000 0.342529 -0.000000 Mg\n0.342529 -0.000000 -0.000000 Mg\n0.657471 0.657471 0.657471 Mg\n0.000000 0.315612 0.602674 Mg\n0.181295 0.367538 0.367538 Al\n0.000000 0.632462 0.813758 Al\n0.632462 0.000000 0.813758 Al\n0.813759 0.000000 0.632462 Al\n0.186241 0.818705 0.186241 Al\n0.632462 0.813759 -0.000000 Al\n0.000000 0.813759 0.632462 Al\n0.813759 0.632462 -0.000000 Al\n0.367538 0.367538 0.181295 Al\n0.367538 0.181295 0.367538 Al\n0.818705 0.186241 0.186241 Al\n0.186241 0.186241 0.818704 Al\n",
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"elements": [
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"Al"
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"density": 2.084509479017446,
"density_atomic": 0.04939771016500617,
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"spacegroup": 217
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{
"id": "jvasp-119670",
"created_at": "2022-09-04T14:38:52.427408Z",
"updated_at": "2022-09-04T14:38:52.427431Z",
"structure_string": "Hf8 Mg1 N8 O4\n1.0\n4.954206 -0.002547 2.363241\n2.560699 4.659845 1.054700\n-0.003331 -0.046919 11.517409\nHf Mg N O\n8 1 8 4\ndirect\n0.050166 0.441334 0.279448 Hf\n0.163641 0.069093 0.804068 Hf\n0.353633 0.424146 0.977729 Hf\n0.535310 0.059659 0.507882 Hf\n0.246121 0.776298 0.449799 Hf\n0.757376 0.122177 0.216778 Hf\n0.624208 0.762865 0.049393 Hf\n0.945927 0.706248 0.744974 Hf\n0.700045 0.409699 0.656605 Mg\n0.740014 0.031758 0.892663 N\n0.165084 0.957733 0.629073 N\n0.898701 0.730876 0.130253 N\n0.500926 0.683842 0.839221 N\n0.496798 0.433839 0.121358 N\n0.368760 0.317659 0.668474 N\n0.352414 0.108453 0.360319 N\n0.647864 0.397517 0.379332 N\n0.026822 0.433395 0.914377 O\n0.190969 0.126864 0.130774 O\n0.980429 0.810172 0.347878 O\n0.859535 0.703403 0.581120 O\n",
"nsites": 21,
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"elements": [
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],
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"volume": 265.96200724498357,
"volume_molar": 7.626955449721099,
"formula_full": "Hf8 Mg1 N8 O4",
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},
{
"id": "jvasp-119671",
"created_at": "2022-09-04T14:38:52.177244Z",
"updated_at": "2022-09-04T14:38:52.177277Z",
"structure_string": "Tl8 P4 O16\n1.0\n7.195020 -0.000000 0.000000\n0.000000 5.350134 1.479436\n0.000000 1.924057 13.666358\nTl P O\n8 4 16\ndirect\n0.197150 0.218177 0.082981 Tl\n0.802850 0.218177 0.582981 Tl\n0.720055 0.599241 0.056234 Tl\n0.279946 0.599241 0.556234 Tl\n0.511141 0.231922 0.861900 Tl\n0.488859 0.231921 0.361900 Tl\n0.909215 0.718606 0.320754 Tl\n0.090785 0.718606 0.820754 Tl\n-0.002128 0.189664 0.843042 P\n0.002128 0.189663 0.343042 P\n0.419951 0.941140 0.693567 P\n0.580049 0.941139 0.193567 P\n0.096987 0.949417 0.930310 O\n0.903013 0.949417 0.430310 O\n-0.109000 0.367403 0.889370 O\n0.109000 0.367403 0.389370 O\n0.143819 0.378976 0.765966 O\n0.856181 0.378975 0.265966 O\n0.209286 0.957799 0.656108 O\n0.545281 0.820276 0.634663 O\n0.410024 0.765027 0.817001 O\n0.589976 0.765026 0.317001 O\n0.491602 0.219964 0.675554 O\n0.508398 0.219963 0.175554 O\n0.132997 0.063826 0.285284 O\n0.454719 0.820276 0.134663 O\n0.790714 0.957799 0.156108 O\n0.867003 0.063826 0.785284 O\n",
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"formula_full": "Tl8 P4 O16",
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"spacegroup": 7
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{
"id": "jvasp-119672",
"created_at": "2022-09-04T14:38:36.707029Z",
"updated_at": "2022-09-04T14:38:36.707056Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n7.171213 -0.000000 0.000000\n0.000000 7.277131 0.000000\n-0.000000 -0.000000 10.649043\nTi Cr Ag S\n4 4 4 16\ndirect\n0.750000 -0.000041 0.250014 Ti\n0.250000 0.000041 0.749986 Ti\n0.250000 0.500041 0.750014 Ti\n0.750000 0.499958 0.249986 Ti\n0.250000 0.250016 0.110118 Cr\n0.750000 0.749984 0.889881 Cr\n0.750000 0.249984 0.610118 Cr\n0.250000 0.750016 0.389882 Cr\n0.250000 0.750067 0.112261 Ag\n0.750000 0.249933 0.887739 Ag\n0.750000 0.749933 0.612261 Ag\n0.250000 0.250067 0.387739 Ag\n0.250000 0.973611 0.523769 S\n0.750000 0.026389 0.476231 S\n0.250000 0.026451 0.976205 S\n0.750000 0.973549 0.023794 S\n0.750000 0.473549 0.476206 S\n0.250000 0.526451 0.523794 S\n0.483749 0.250011 0.728470 S\n0.983749 0.749989 0.271530 S\n0.516251 0.249989 0.228470 S\n0.483749 0.750011 0.771530 S\n0.016251 0.750011 0.771530 S\n0.983749 0.249989 0.228470 S\n0.250000 0.473611 0.976231 S\n0.016251 0.250011 0.728470 S\n0.516251 0.749989 0.271530 S\n0.750000 0.526389 0.023769 S\n",
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"formula_full": "Ti4 Cr4 Ag4 S16",
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{
"id": "jvasp-119674",
"created_at": "2022-09-04T14:38:50.312895Z",
"updated_at": "2022-09-04T14:38:50.312922Z",
"structure_string": "Sr8 Ir4 N12\n1.0\n6.277851 -0.006036 -0.265573\n-10.168749 4.932735 -0.000000\n-0.009123 -0.018806 12.460999\nSr Ir N\n8 4 12\ndirect\n0.440080 0.020176 0.855744 Sr\n0.559916 0.580094 0.644256 Sr\n0.559916 0.979821 0.144256 Sr\n0.440080 0.419903 0.355744 Sr\n0.533123 0.874790 0.575517 Sr\n0.466872 0.341665 0.924483 Sr\n0.466873 0.125207 0.424483 Sr\n0.533124 0.658333 0.075517 Sr\n0.408866 0.709669 0.332172 Ir\n0.591130 0.300802 0.167829 Ir\n0.591130 0.290328 0.667829 Ir\n0.408866 0.699196 0.832172 Ir\n-0.000001 0.000514 0.750000 N\n-0.000002 0.619506 0.750000 N\n-0.000001 0.380493 0.250000 N\n0.585485 0.123484 0.632909 N\n0.414512 0.537997 0.867091 N\n0.414511 0.876513 0.367091 N\n0.585485 0.462000 0.132909 N\n0.506212 0.158022 0.041940 N\n0.493785 0.651808 0.458060 N\n0.493784 0.841976 0.958060 N\n0.506211 0.348190 0.541940 N\n-0.000002 0.999484 0.250000 N\n",
"nsites": 24,
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"elements": [
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],
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"volume": 385.05187301999666,
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"formula_full": "Sr8 Ir4 N12",
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"spacegroup": 15
},
{
"id": "jvasp-119675",
"created_at": "2022-09-04T14:38:36.723680Z",
"updated_at": "2022-09-04T14:38:36.723719Z",
"structure_string": "Cr2 Co6 N6\n1.0\n6.339860 -0.064894 0.000000\n-3.116810 5.523570 0.000000\n-0.000000 -0.000000 3.885238\nCr Co N\n2 6 6\ndirect\n0.666683 0.333340 0.750000 Cr\n0.333318 0.666661 0.250000 Cr\n0.819226 0.638472 0.250000 Co\n0.819171 0.180744 0.250000 Co\n0.361471 0.180766 0.250000 Co\n0.180775 0.361528 0.750000 Co\n0.180830 0.819257 0.750000 Co\n0.638529 0.819235 0.750000 Co\n0.830643 0.661288 0.750000 N\n0.830577 0.169329 0.750000 N\n0.338652 0.169363 0.750000 N\n0.169358 0.338713 0.250000 N\n0.169424 0.830671 0.250000 N\n0.661349 0.830638 0.250000 N\n",
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"elements": [
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"volume": 135.26999343433235,
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"spacegroup": 194
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{
"id": "jvasp-119677",
"created_at": "2022-09-04T14:38:36.747118Z",
"updated_at": "2022-09-04T14:38:36.747140Z",
"structure_string": "Ta4 Se4 N4\n1.0\n6.612500 -0.021523 2.535770\n1.182773 3.752558 -0.000000\n-0.020846 0.006570 9.269710\nTa Se N\n4 4 4\ndirect\n0.635353 0.682324 0.855372 Ta\n0.364646 0.317678 0.144628 Ta\n0.210021 0.394989 0.884028 Ta\n0.789978 0.605012 0.115973 Ta\n0.807567 0.596217 0.555286 Se\n0.192432 0.403785 0.444715 Se\n0.324824 0.837589 0.703599 Se\n0.675175 0.162412 0.296402 Se\n0.911767 0.544117 0.879064 N\n0.088232 0.455884 0.120936 N\n0.525574 0.237213 0.885999 N\n0.474425 0.762789 0.114002 N\n",
"nsites": 12,
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"elements": [
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],
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"volume": 230.47068029113643,
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"formula_full": "Ta4 Se4 N4",
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"spacegroup": 12
},
{
"id": "jvasp-119678",
"created_at": "2022-09-04T14:38:52.437291Z",
"updated_at": "2022-09-04T14:38:52.437316Z",
"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.297859 0.000732 3.609795\n1.961676 5.909776 3.875307\n-0.020365 0.030892 7.334226\nMg V Ga S\n2 2 2 8\ndirect\n0.866608 0.883376 0.883410 Mg\n0.118145 0.131871 0.131826 Mg\n0.497564 0.523690 0.981201 V\n0.497564 0.981195 0.523692 V\n0.507292 0.490661 0.490666 Ga\n0.011390 0.490646 0.490644 Ga\n0.754137 0.737123 0.737136 S\n0.268107 0.242506 0.721274 S\n0.268103 0.721297 0.242484 S\n0.711528 0.259557 0.259568 S\n0.729302 0.291064 0.750345 S\n0.271614 0.737134 0.737131 S\n0.269363 0.259553 0.259547 S\n0.729298 0.750320 0.291085 S\n",
"nsites": 14,
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"volume": 272.86074625684097,
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"formula_full": "Mg2 V2 Ga2 S8",
"formula_reduced": "MgVGaS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5889879392857145,
"spacegroup": 44
}
]
}